CID 6419718

Omigapil

Structural Information

Molecular Formula
C19H17NO
SMILES
CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31
InChI
InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
InChIKey
QLMMOGWZCFQAPU-UHFFFAOYSA-N
Compound name
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

41
References

854
Patents

275.131 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13828 165.7
[M+Na]+ 298.12022 175.3
[M-H]- 274.12372 171.4
[M+NH4]+ 293.16482 180.3
[M+K]+ 314.09416 172.0
[M+H-H2O]+ 258.12826 154.6
[M+HCOO]- 320.12920 181.4
[M+CH3COO]- 334.14485 175.8
[M+Na-2H]- 296.10567 171.6
[M]+ 275.13045 160.8
[M]- 275.13155 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe